8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C17H26N4 — CID 90747518

IUPAC8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)C2.N#CC1CC2CCC(C1)N2
InChIInChI=1S/C9H14N2.C8H12N2/c1-11-8-2-3-9(11)5-7(4-8)6-10;9-5-6-3-7-1-2-8(4-6)10-7/h7-9H,2-5H2,1H3;6-8,10H,1-4H2
InChIKeyNDAKMZUFEBNRTJ-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.42
Rot. Bonds

About 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 90747518) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID90747518
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)C2.N#CC1CC2CCC(C1)N2
InChIInChI=1S/C9H14N2.C8H12N2/c1-11-8-2-3-9(11)5-7(4-8)6-10;9-5-6-3-7-1-2-8(4-6)10-7/h7-9H,2-5H2,1H3;6-8,10H,1-4H2
InChIKeyNDAKMZUFEBNRTJ-UHFFFAOYSA-N
XLogP2.42
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 90747518) is 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(C#N)C2.N#CC1CC2CCC(C1)N2.
What is the InChIKey of 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is NDAKMZUFEBNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C8H12N2/c1-11-8-2-3-9(11)5-7(4-8)6-10;9-5-6-3-7-1-2-8(4-6)10-7/h7-9H,2-5H2,1H3;6-8,10H,1-4H2.
What are the key properties of 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octane-3-carbonitrile;8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 90747518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).